N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine

C14H20N4S — CID 63814904

IUPACN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nnc(C)n2C)cc1C
InChIInChI=1S/C14H20N4S/c1-5-15-9-12-6-7-13(8-10(12)2)19-14-17-16-11(3)18(14)4/h6-8,15H,5,9H2,1-4H3
InChIKeyKHBYVPSHORQNSY-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.69
Rot. Bonds5

About N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine

N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine (PubChem CID 63814904) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine
PubChem CID63814904
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2nnc(C)n2C)cc1C
InChIInChI=1S/C14H20N4S/c1-5-15-9-12-6-7-13(8-10(12)2)19-14-17-16-11(3)18(14)4/h6-8,15H,5,9H2,1-4H3
InChIKeyKHBYVPSHORQNSY-UHFFFAOYSA-N
XLogP2.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine (CID 63814904) is N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine is CCNCc1ccc(Sc2nnc(C)n2C)cc1C.
What is the InChIKey of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine?
The InChIKey is KHBYVPSHORQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-5-15-9-12-6-7-13(8-10(12)2)19-14-17-16-11(3)18(14)4/h6-8,15H,5,9H2,1-4H3.
What are the key properties of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine?
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine has a molecular weight of 276.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 63814904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).